1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone

C27H37N3O5S2 — CID 110829801

About 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone

1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone (PubChem CID 110829801) has the molecular formula C27H37N3O5S2 and a molecular weight of 547.74 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone.

Molecular Properties

• Compound Name: 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
• PubChem CID: 110829801
• Molecular Formula: C27H37N3O5S2
• Molecular Weight: 547.74 g/mol
• Exact Mass: 547.22
• IUPAC Name: 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
• SMILES: CC1CCCN(S(=O)(=O)c2ccc(NCC(=O)c3cccc(S(=O)(=O)N4CC(C)CC(C)C4)c3)cc2)C1
• InChI: InChI=1S/C27H37N3O5S2/c1-20-6-5-13-29(17-20)36(32,33)25-11-9-24(10-12-25)28-16-27(31)23-7-4-8-26(15-23)37(34,35)30-18-21(2)14-22(3)19-30/h4,7-12,15,20-22,28H,5-6,13-14,16-19H2,1-3H3
• InChIKey: HZRUFEZJTUZEMY-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.74
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone?

The IUPAC name of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone (CID 110829801) is 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone.

What is the SMILES notation for 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone?

The canonical SMILES for 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone is CC1CCCN(S(=O)(=O)c2ccc(NCC(=O)c3cccc(S(=O)(=O)N4CC(C)CC(C)C4)c3)cc2)C1.

What is the InChIKey of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone?

The InChIKey is HZRUFEZJTUZEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5S2/c1-20-6-5-13-29(17-20)36(32,33)25-11-9-24(10-12-25)28-16-27(31)23-7-4-8-26(15-23)37(34,35)30-18-21(2)14-22(3)19-30/h4,7-12,15,20-22,28H,5-6,13-14,16-19H2,1-3H3.

What are the key properties of 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone?

1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone has a molecular weight of 547.74 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone is sourced from PubChem (CID 110829801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).